data_6XT # _chem_comp.id 6XT _chem_comp.name "~{N}-[5-[[7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methyl-phenyl]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H20 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-19 _chem_comp.pdbx_modified_date 2017-10-20 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 336.391 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6XT _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5KWH _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 6XT C1 C1 C 0 1 N N N -13.599 -63.598 35.025 5.676 -1.281 -0.733 C1 6XT 1 6XT C2 C2 C 0 1 Y N N -14.700 -64.469 34.473 4.195 -1.445 -0.511 C2 6XT 2 6XT C3 C3 C 0 1 Y N N -14.821 -64.680 33.096 3.583 -2.650 -0.797 C3 6XT 3 6XT C7 C4 C 0 1 Y N N -15.654 -65.079 35.309 3.447 -0.385 -0.012 C7 6XT 4 6XT C9 C5 C 0 1 N N N -16.278 -65.409 37.690 3.524 1.665 1.192 C9 6XT 5 6XT C11 C6 C 0 1 N N N -16.142 -66.791 38.254 4.122 3.029 1.419 C11 6XT 6 6XT C13 C7 C 0 1 Y N N -18.749 -67.766 33.339 -0.762 -0.836 -0.116 C13 6XT 7 6XT C14 C8 C 0 1 Y N N -19.511 -68.606 32.487 -2.125 -0.959 0.200 C14 6XT 8 6XT C15 C9 C 0 1 Y N N -20.609 -69.297 32.967 -2.958 0.100 -0.014 C15 6XT 9 6XT N18 N1 N 0 1 Y N N -19.045 -67.628 34.640 -0.295 0.295 -0.616 N18 6XT 10 6XT C19 C10 C 0 1 Y N N -20.736 -68.374 36.371 -0.882 2.614 -1.334 C19 6XT 11 6XT C20 C11 C 0 1 Y N N -21.798 -69.269 36.223 -2.097 3.287 -1.334 C20 6XT 12 6XT C24 C12 C 0 1 N N N -22.269 -70.885 29.934 -6.193 -1.230 1.492 C24 6XT 13 6XT C4 C13 C 0 1 Y N N -15.805 -65.501 32.566 2.225 -2.804 -0.595 C4 6XT 14 6XT C5 C14 C 0 1 Y N N -16.716 -66.131 33.408 1.470 -1.746 -0.102 C5 6XT 15 6XT C6 C15 C 0 1 Y N N -16.618 -65.941 34.783 2.083 -0.536 0.193 C6 6XT 16 6XT N8 N2 N 0 1 N N N -15.413 -65.115 36.697 4.069 0.833 0.283 N8 6XT 17 6XT O10 O1 O 0 1 N N N -17.150 -64.639 38.062 2.552 1.315 1.828 O10 6XT 18 6XT N12 N3 N 0 1 N N N -17.695 -66.989 32.848 0.096 -1.902 0.103 N12 6XT 19 6XT N16 N4 N 0 1 Y N N -20.893 -69.138 34.303 -2.443 1.260 -0.535 N16 6XT 20 6XT C17 C16 C 0 1 Y N N -20.132 -68.315 35.121 -1.108 1.340 -0.830 C17 6XT 21 6XT N21 N5 N 0 1 Y N N -21.917 -69.734 34.985 -3.026 2.489 -0.861 N21 6XT 22 6XT N22 N6 N 0 1 N N N -21.452 -70.129 32.200 -4.301 0.005 0.287 N22 6XT 23 6XT C23 C17 C 0 1 N N N -21.149 -70.530 30.826 -4.862 -1.271 0.738 C23 6XT 24 6XT C25 C18 C 0 1 N N N -21.521 -69.623 29.724 -6.142 -1.760 0.057 C25 6XT 25 6XT H1 H1 H 0 1 N N N -13.947 -62.556 35.077 6.213 -1.566 0.171 H1 6XT 26 6XT H2 H2 H 0 1 N N N -13.328 -63.945 36.033 5.992 -1.919 -1.559 H2 6XT 27 6XT H3 H3 H 0 1 N N N -12.719 -63.658 34.367 5.895 -0.241 -0.974 H3 6XT 28 6XT H4 H4 H 0 1 N N N -14.129 -64.190 32.427 4.167 -3.474 -1.180 H4 6XT 29 6XT H5 H5 H 0 1 N N N -16.924 -66.958 39.010 4.881 2.968 2.200 H5 6XT 30 6XT H6 H6 H 0 1 N N N -16.250 -67.529 37.446 4.578 3.384 0.496 H6 6XT 31 6XT H7 H7 H 0 1 N N N -15.152 -66.901 38.720 3.339 3.722 1.727 H7 6XT 32 6XT H8 H8 H 0 1 N N N -19.230 -68.707 31.449 -2.509 -1.882 0.609 H8 6XT 33 6XT H9 H9 H 0 1 N N N -20.446 -67.842 37.265 0.066 3.010 -1.666 H9 6XT 34 6XT H10 H10 H 0 1 N N N -22.455 -69.553 37.032 -2.252 4.303 -1.667 H10 6XT 35 6XT H11 H11 H 0 1 N N N -23.302 -70.856 30.310 -6.342 -1.956 2.291 H11 6XT 36 6XT H12 H12 H 0 1 N N N -22.162 -71.714 29.219 -6.652 -0.255 1.652 H12 6XT 37 6XT H13 H13 H 0 1 N N N -15.864 -65.652 31.498 1.749 -3.747 -0.820 H13 6XT 38 6XT H14 H14 H 0 1 N N N -17.291 -66.463 35.447 1.499 0.287 0.576 H14 6XT 39 6XT H15 H15 H 0 1 N N N -14.481 -64.894 36.983 4.893 1.078 -0.167 H15 6XT 40 6XT H16 H16 H 0 1 N N N -17.611 -67.055 31.854 -0.256 -2.757 0.398 H16 6XT 41 6XT H17 H17 H 0 1 N N N -22.336 -69.663 32.161 -4.874 0.783 0.201 H17 6XT 42 6XT H18 H18 H 0 1 N N N -20.221 -71.104 30.683 -4.134 -2.023 1.043 H18 6XT 43 6XT H19 H19 H 0 1 N N N -20.858 -69.514 28.853 -6.256 -2.835 -0.087 H19 6XT 44 6XT H20 H20 H 0 1 N N N -21.999 -68.657 29.944 -6.566 -1.133 -0.727 H20 6XT 45 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 6XT C25 C24 SING N N 1 6XT C25 C23 SING N N 2 6XT C24 C23 SING N N 3 6XT C23 N22 SING N N 4 6XT N22 C15 SING N N 5 6XT C14 C15 DOUB Y N 6 6XT C14 C13 SING Y N 7 6XT C4 C3 DOUB Y N 8 6XT C4 C5 SING Y N 9 6XT N12 C13 SING N N 10 6XT N12 C5 SING N N 11 6XT C15 N16 SING Y N 12 6XT C3 C2 SING Y N 13 6XT C13 N18 DOUB Y N 14 6XT C5 C6 DOUB Y N 15 6XT N16 N21 SING Y N 16 6XT N16 C17 SING Y N 17 6XT C2 C1 SING N N 18 6XT C2 C7 DOUB Y N 19 6XT N18 C17 SING Y N 20 6XT C6 C7 SING Y N 21 6XT N21 C20 DOUB Y N 22 6XT C17 C19 DOUB Y N 23 6XT C7 N8 SING N N 24 6XT C20 C19 SING Y N 25 6XT N8 C9 SING N N 26 6XT C9 O10 DOUB N N 27 6XT C9 C11 SING N N 28 6XT C1 H1 SING N N 29 6XT C1 H2 SING N N 30 6XT C1 H3 SING N N 31 6XT C3 H4 SING N N 32 6XT C11 H5 SING N N 33 6XT C11 H6 SING N N 34 6XT C11 H7 SING N N 35 6XT C14 H8 SING N N 36 6XT C19 H9 SING N N 37 6XT C20 H10 SING N N 38 6XT C24 H11 SING N N 39 6XT C24 H12 SING N N 40 6XT C4 H13 SING N N 41 6XT C6 H14 SING N N 42 6XT N8 H15 SING N N 43 6XT N12 H16 SING N N 44 6XT N22 H17 SING N N 45 6XT C23 H18 SING N N 46 6XT C25 H19 SING N N 47 6XT C25 H20 SING N N 48 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 6XT InChI InChI 1.03 "InChI=1S/C18H20N6O/c1-11-3-4-14(9-15(11)20-12(2)25)21-16-10-18(22-13-5-6-13)24-17(23-16)7-8-19-24/h3-4,7-10,13,22H,5-6H2,1-2H3,(H,20,25)(H,21,23)" 6XT InChIKey InChI 1.03 MEKMMPQBLUKUBS-UHFFFAOYSA-N 6XT SMILES_CANONICAL CACTVS 3.385 "CC(=O)Nc1cc(Nc2cc(NC3CC3)n4nccc4n2)ccc1C" 6XT SMILES CACTVS 3.385 "CC(=O)Nc1cc(Nc2cc(NC3CC3)n4nccc4n2)ccc1C" 6XT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cc1ccc(cc1NC(=O)C)Nc2cc(n3c(n2)ccn3)NC4CC4" 6XT SMILES "OpenEye OEToolkits" 2.0.5 "Cc1ccc(cc1NC(=O)C)Nc2cc(n3c(n2)ccn3)NC4CC4" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 6XT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "~{N}-[5-[[7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methyl-phenyl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6XT "Create component" 2016-07-19 RCSB 6XT "Initial release" 2017-10-25 RCSB #